Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach (Q35045753)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24245913%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

title

Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach (English)

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1 March 2020

4

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1 March 2020

author name string

E Prabhu Raman

series ordinal

1

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1 March 2020

Wenbo Yu

series ordinal

2

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1 March 2020

Sirish K Lakkaraju

series ordinal

3

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1 March 2020

publication date

25 November 2013

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Journal of Chemical Information and Modeling

1 March 2020

published in

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1 March 2020

volume

53

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1 March 2020

issue

12

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1 March 2020

page(s)

3384-3398

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Hydrophobic Binding Hot Spots of Bcl-xL Protein-Protein Interfaces by Cosolvent Molecular Dynamics Simulation

1 March 2020

cites work

1 reference

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

8 July 2018

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Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

8 July 2018

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Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.

8 July 2018

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Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations

8 July 2018

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Using Ligand-Mapping Simulations to Design a Ligand Selectively Targeting a Cryptic Surface Pocket of Polo-Like Kinase 1

8 July 2018

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Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules

8 July 2018

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Balancing target flexibility and target denaturation in computational fragment-based inhibitor discovery

8 July 2018

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Reproducing crystal binding modes of ligand functional groups using Site-Identification by Ligand Competitive Saturation (SILCS) simulations

8 July 2018

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Full protein flexibility is essential for proper hot-spot mapping.

8 July 2018

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Sequence, structure, and active site analyses of p38 MAP kinase: exploiting DFG-out conformation as a strategy to design new type II leads

8 July 2018

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Computational fragment-based binding site identification by ligand competitive saturation

8 July 2018

1 reference

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CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

8 July 2018

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CHARMM: the biomolecular simulation program

8 July 2018

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Fragment-based identification of druggable 'hot spots' of proteins using Fourier domain correlation techniques

8 July 2018

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Recent developments in fragment-based drug discovery

8 July 2018

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Role of the active-site solvent in the thermodynamics of factor Xa ligand binding

8 July 2018

1 reference

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Canonical sampling through velocity rescaling

8 July 2018

1 reference

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GROMACS: fast, flexible, and free

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Calculation of absolute protein-ligand binding free energy from computer simulations

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

The many roles of computation in drug discovery

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

High-resolution crystal structures of ribonuclease A complexed with adenylic and uridylic nucleotide inhibitors. Implications for structure-based design of ribonucleolytic inhibitors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Molecular structures of human factor Xa complexed with ketopiperazine inhibitors: preference for a neutral group in the S1 pocket

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Crystal structures of two potent nonamidine inhibitors bound to factor Xa

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

(R)-3-Amidinophenylalanine-derived inhibitors of factor Xa with a novel active-site binding mode

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa

8 July 2018

1 reference

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Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site

8 July 2018

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Reversible substrate-induced domain motions in ribonuclease A

8 July 2018

1 reference

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Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors

8 July 2018

1 reference

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Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa

8 July 2018

1 reference

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Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease

8 July 2018

1 reference

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Crystal structures of human factor Xa complexed with potent inhibitors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Binding mode of the 4-anilinoquinazoline class of protein kinase inhibitor: X-ray crystallographic studies of 4-anilinoquinazolines bound to cyclin-dependent kinase 2 and p38 kinase

8 July 2018

1 reference

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8 July 2018

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

Toward rational design of ribonuclease inhibitors: high-resolution crystal structure of a ribonuclease A complex with a potent 3',5'-pyrophosphate-linked dinucleotide inhibitor

8 July 2018

1 reference

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Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3947602

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8 July 2018

1 reference

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Canonical dynamics: Equilibrium phase-space distributions

8 July 2018

1 reference

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Structural basis of inhibitor selectivity in MAP kinases

8 July 2018

1 reference

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The statistical-thermodynamic basis for computation of binding affinities: a critical review

8 July 2018

1 reference

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8 July 2018

1 reference

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8 July 2018

1 reference

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8 July 2018

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8 July 2018

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8 July 2018

1 reference

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8 July 2018

1 reference

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Computational mapping of anchoring spots on protein surfaces

8 July 2018

1 reference

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25 October 2018

1 reference

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Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor

25 October 2018

1 reference

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Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system

25 October 2018

1 reference

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Functionality maps of binding sites: a multiple copy simultaneous search method

25 October 2018

1 reference

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Arylsulfonamides: A study of the relationship between activity and conformational preferences for a series of factor Xa inhibitors

25 October 2018

1 reference

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25 October 2018

1 reference

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Design and synthesis of orally active pyrrolidin-2-one-based factor Xa inhibitors

25 October 2018

1 reference

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1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor o

25 October 2018

1 reference

12 December 2020

Ionization states of the catalytic residues in HIV-1 protease

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12 December 2020

New method for fast and accurate binding-site identification and analysis

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12 December 2020

Refinement of protein conformations using a macromolecular energy minimization procedure

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12 December 2020

Quantification of cation-pi interactions in protein-ligand complexes: crystal-structure analysis of Factor Xa bound to a quaternary ammonium ion ligand

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12 December 2020

Identifiers

DOI

10.1021/CI4005628

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24245913%20AND%20SRC:MED&resulttype=core&format=json

journals/jcisd/RamanYLM13

1 March 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24245913%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

PubMed publication ID

24245913

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24245913%20AND%20SRC:MED&resulttype=core&format=json